• Bulletin of the Korean Chemical Society
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• v.26 no.11
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• pp.1795-1802
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• 2005

Potential energy curves and internuclear (M-X) distance variations for dissociation reactions of $[MX_4]^{2-}$ into ($[MX_3]^-$ + $X^-$) have been calculated using ab initio Hartree-Fock (HF), second order M$\ddot{o}$ller-Plesset perturbation (MP2), and Density Functional Theory (DFT) methods with a triple zeta plus polarization (TZP) basis set. The equilibrium geometrical structures of $[MX_4]^{2-}$ are optimized to tetrahedral geometry for $[NiX_4]^{2-}$ and square planar geometry for ($[PdX_4]^{2-}$ and $[PtX_4]^{2-}$). The bond (M-X) distances of $[NiCl_4]^{2-}$, $[NiBr_4]^{2-}$, $[PdCl_4]^{2-}$, $[PdBr_4]^{2-}$, $[PtCl_4]^{2-}$, and $[PtBr_4]^{2-}$ at the DFT level are 2.258, 2.332, 2.351, 2.476, 2.367, and 2.493 $\AA$, respectively. The dissociation energies for the bond dissociation of ($[MX_3]^-$${\cdot}{\cdot}{\cdot}$$X^-$) at the DFT level are found to be 4.73 eV for $[NiCl_4]^{2-}$, 4.89 eV for $[NiBr_4]^{2-}$, 4.93 eV for $[PdCl_4]^{2-}$, 5.57 eV for $[PdBr_4]^{2-}$, 5.44 eV for $[PtCl_4]^{2-}$, and 5.87 eV for $[PtBr_4]^{2-}$. As the (M${\cdot}{\cdot}{\cdot}$X) distance of ($[MX_3]^-$${\cdot}{\cdot}{\cdot}$$X^-$) increases, the distance variation (Rt) of trans (M-X) bond at the trans-position is shorter than those (Rc) of two cis (M-X) bonds at the cisposition. Simultaneously the atomic charge variation of trans-X atom is more positive than those of equilibrium $[MX_4]^{2-}$ structures, while the variation of leaving X group is more positive.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.39 no.6
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• pp.513-518
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• 2015

Salinity gradient power (SGP) has attracted significant attention because of its high potential. In this study, we evaluate reverse electrodialysis (RED) with various compositions of available resources. The polarization curve (I-V characteristics) shows linear behavior, and therefore the power density curve has a parabolic shape. We measure the power density with varying compartment thicknesses and inlet flow rates. The gross power density increases with decreasing compartment thickness and increasing flow rate. The net power density, which is the gross power density minus the pumping power, has a maximum value at a compartment thickness of 0.2 mm and an inlet flow rate of 22.5 mL/min. The power density in RED is also evaluated with compositions of desalination brines, seawater, river water, wastewater, and brackish water. A maximum power density of $1.75W/m^2$ is obtained when brine discharged from forward osmosis (FO) and river water are used as the concentrated and the diluted solutions, respectively.

• Transactions of the Korean hydrogen and new energy society
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• v.23 no.1
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• pp.43-48
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• 2012

This paper presents the characterization of micro-tubular SOFCs using three different anode current collecting methods of inlet current collection (IC), both current collection (BC) and total current collection (TC). The maximum power densities of SOFCs at $750^{\circ}C$ using IC, BC and TC were 56 mW/$cm^2$ (0.43 V, 0.13 A/$cm^2$), 236 mW/$cm^2$ (0.43 V, 0.55 A/$cm^2$) and 261 mW/$cm^2$ (0.43 V, 0.61 A/$cm^2$) respectively. It was confirmed by impedance spectroscopy that both the polarization resistance and the ohmic resistance were dramatically increased at SOFC with IC.

• Current Applied Physics
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• v.18 no.11
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• pp.1338-1344
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• 2018

Band parameters and superconductivity of yttrium hypocarbide ($Y_2C$) have been investigated. The computations are performed using first-principles pseudopotential method within a generalized gradient approximation. The equilibrium lattice parameters have been determined and compared with experiment. Moreover, the material of interest is found to be stiffer for strains along the a-axis than those along the c-axis. A band-structure analysis of $Y_2C$ implied that the latter has a metallic character. The examination of Eliashberg Spectral Function indicates that Y-related phonon modes as well as C-related phonon modes are considerably involved in the progress of scattering of electrons. By integrating this function, the value of the average electron-phonon coupling parameter (${\lambda}$) is found to be 0.362 suggesting thus that $Y_2C$ is a weak coupling Bardeen-Copper-Schrieffer superconductor. The use of a reasonable value for the effective Coulomb repulsion parameter (${\mu}^*=0.10$) yielded a superconducting critical temperature $T_c$ of 0.59 K which is comparable with a previous theoretical value of 0.33 K. Upon compression (at pressure of 10 GPa) ${\lambda}$ and $T_c$ are increased to be 0.366 and 0.89 K, respectively, showing thus the pressure effect on the superconductivity in $Y_2C$. The spin-polarization calculations showed that the difference in the total energy between the magnetic and non-magnetic $Y_2C$ is weak.

• Corrosion Science and Technology
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• v.18 no.6
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• pp.312-317
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• 2019

The objective of this study was to investigate the corrosion behavior of aluminum (AA1100) in a mixed solution of 0 ~ 0.1 g/L Na₂S + 0.3 ~ 3 g/L NaCl + 0 ~ 10 mL/L H₂O₂. Potentiodynamic polarization tests were performed. Effects of solution compositions on corrosion potential, corrosion rate, and pitting potential of aluminum were statistically analyzed with a regression model. Results suggested that localized corrosion susceptibility of aluminum was increased in the solution with increasing concentration of NaCl because the pitting potential was lowered linearly with increasing NaCl concentration. On the contrary, H₂O₂ mitigated the galvanic corrosion of aluminum by increasing the corrosion potential. It also mitigated localized corrosion by increasing the pitting potential of aluminum. Na₂S did not exert a noticeable effect on the corrosion of aluminum. These effects of different chemical species at various concentrations were independent of each other. Synergy or offset effect was not observed.

• Journal of the Korean Electrochemical Society
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• v.8 no.2
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• pp.88-93
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• 2005

Anode-supported solid oxide fuel cell (SOFC) was investigated to increase the cell power density at intermediate temperature through control of the cathode structure. The anode-supported SOFC cell were fabricated by wet process, in which the electrolyte of $8mol\%\;Y_2O_3-stabilized\;ZrO_2 (YSZ)$ was coated on the surface of anode support of Ni/YSA and then the cathode was coated. The cathode has two- or three- layered structure composed of $(La_{0.85}Sr_{0.15})_{0.9}MnO_{3-x}(LSM),\;LSM/YS$ composite (LY), and $La_{0.6}Sr_{0.4}Co_{0.2}Fe_{0.8}O_3{LSCF)$ with different thickness. Their single cells with different cathode structures were characterized by measuring the cell performance and ac impedance in the temperature range of 600 to $800^{\circ}C$ in humidified hydrogen with $3\%$ water and air. The cell with $LY\;9{\mu}m/LSM\;9{\mu}m/LSCF\;17{\mu}m$ showed best performance of $590mW/cm^2$, which was attributed to low polarization resistance due to LY and to low interfacial resistance due to LSCF.

• Bulletin of the Korean Chemical Society
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• v.33 no.8
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• pp.2669-2674
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• 2012

Crown ether is one of well-known host molecules and able to selectively sequester metal cation. We employed M06-2X density functional theory with IEFPCM and SMD continuum solvation models to study selectivity of dibenzo-18-crown-6-ether (DB18C6) for alkaline earth dications, $Ba^{2+}$, $Sr^{2+}$, $Ca^{2+}$, and $Mg^{2+}$ in the gas phase and in aqueous solution. $Mg^{2+}$ showed predominantly strong binding affinity in the gas phase because of strong polarization of CO bonds by cation. In aqueous solution, binding free energy differences became smaller among these dications. However, $Mg^{2+}$ had the best binding, being incompatible with experimental observations in aqueous solution. The enthalpies of the dication exchange reaction between DB18C6 and water cluster molecules were computed as another estimation of selectivity in aqueous solution. These results also demonstrated that $Mg^{2+}$ bound to DB18C6 better than $Ba^{2+}$. We speculated that the species determining selectivity in water could be 2:1 complexes of two DB18C6s and one dication.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2001.11a
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• pp.545-549
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• 2001

We have produced electrolyte solution out of 1.15M LiPF$\sub$6/ EC/EMC/DEC/PC(30/55/10/5 by vol%) as a reference, and at the same time, performed basic physical property test using a single solvent of 1.15M LiPF$\sub$6/DEC, DMC, EMC and a 2 component electrolyte solution of 1.15M LiPF$\sub$6/ EC/DEC(1/2 by vo%%) and PC/DEC(1/2 by vol%). Cyclic Voltammetry Analysis showed that, compared to existing carbonate organic solvent, the addition of DEC, DMC and EMC brought the de-decomposition peak of salt anion of PF$\sub$6/$\^$-/ and the solvent at lower oxidization potential of 2.3V, 0.7V and 2.1V(vs. Li/Li$\^$+/\`). In addition, a kinetics current peak, in which intercalation of Li$\^$+/ is proceeded at 750mv, 450mv(vs. Li/Li$\^$+/), was confirmed. These findings suggest that the DEC solvent decomposition occurred at an electric potential lower than that of oxidization of existing carbonate organic solvent. Through the impedance analysis, we checked electric charge transfer resistance(R$\sub$ct/) according to the electric potential of Li$\^$+/ intercalation at 750mv(vs. Li/Li$\^$+/), which was the same as the resistance (R$\sub$f/) and cyclic voltammetry of SEI film that was formed at Reference. By doing so, we found that the significant decrease of polarization resistance(R$\sub$p/) when Reference was played a part in the formation of compact SEI layer at the initial decomposition reaction.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.14 no.4
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• pp.151-154
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• 2004

Issues of ferroelectric high-density memories (>64 Mb) indispensable for upcoming ubiquitous era have been on the cell integration less than $0.1\;\mu\textrm{m}^2$ and reliabilities. Thus nanoscale control of microstructures of ferroelectric films with large switching polarization has been one of the issues to obtain the uniform electrical properties for realization of high-density memories. In this study the grain orientations and distributions of BT-based films by spin-on coatings were examined by FEG-SEM/EBSD. Ferroelectric domain characteristics by PFM were also performed to study the dependence of reliabilities on the grain orientations and distributions. It is believed that understandings of the nucleation and growth mechanisms of the a- or b-axis oriented films during the thermal processes such as RTA and furnace annealing affecting on grain orientation and uniformity could be possible based on our experimental results.

• Corrosion Science and Technology
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• v.2 no.5
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• pp.219-224
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• 2003

Crevice corrosion of stainless steels in natural seawater was investigated for several post weld treatments; as-annealed, as-welded, pickled, and ground. The results confirmed the effect of the biofilm on the cathodic reaction leading to an ennoblement of the rest potential. The degree of ennoblement of corrosion potential depends on the surface finish. As-annealed and pickled samples show stable corrosion potential approaching to 200 ~ 300 mV (SCE) while as-welded and ground samples show the fluctuating corrosion potential. This points to a situation where there are conflicting effects determining the trend in free corrosion potential. Crevice corrosion initiation will tend to pull the free corrosion potential in the active direction, whereas the presence of biofilm will tend to ennoble corrosion potential. There was no visible attack on UNS S31803, S32550, and 2205W. Therefore, those stainless steel grades appeared to be resistant to crevice corrosion in natural seawater on condition of weld metal.